Lactoferrin

Synopsis, Chemistry

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Also known as: 151186-19-5, Lactoferrin (bovine), J-008279

Molecular Formula

C₁₄₁H₂₂₆N₄₆O₂₉S₃

Molecular Weight

3125.8 g/mol

InChI Key

CSSYQJWUGATIHM-IKGCZBKSSA-N

An iron-binding protein that was originally characterized as a milk protein. It is widely distributed in secretory fluids and is found in the neutrophilic granules of LEUKOCYTES. The N-terminal part of lactoferrin possesses a serine protease which functions to inactivate the type III secretion system used by bacteria to export virulence proteins for host cell invasion.

1 2D Structure

Lactoferrin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-3-phenylpropanoic acid

2.1.2 InChI

InChI=1S/C141H226N46O29S3/c1-11-77(6)111(133(212)186-112(80(9)189)134(213)183-106(74-218)130(209)184-110(76(4)5)132(211)176-97(49-32-61-161-141(155)156)120(199)170-93(45-28-57-157-137(147)148)116(195)166-78(7)113(192)180-103(136(215)216)66-82-36-16-13-17-37-82)185-128(207)104(72-188)181-131(210)107-50-33-62-187(107)135(214)79(8)165-109(191)71-164-115(194)100(64-75(2)3)177-121(200)92(44-24-27-56-144)168-117(196)91(43-23-26-55-143)169-125(204)99(53-63-219-10)175-119(198)94(46-29-58-158-138(149)150)172-126(205)101(67-83-69-162-88-40-20-18-38-85(83)88)179-124(203)98(51-52-108(146)190)174-127(206)102(68-84-70-163-89-41-21-19-39-86(84)89)178-122(201)96(48-31-60-160-140(153)154)171-118(197)95(47-30-59-159-139(151)152)173-129(208)105(73-217)182-123(202)90(42-22-25-54-142)167-114(193)87(145)65-81-34-14-12-15-35-81/h12-21,34-41,69-70,75-80,87,90-107,110-112,162-163,188-189,217-218H,11,22-33,42-68,71-74,142-145H2,1-10H3,(H2,146,190)(H,164,194)(H,165,191)(H,166,195)(H,167,193)(H,168,196)(H,169,204)(H,170,199)(H,171,197)(H,172,205)(H,173,208)(H,174,206)(H,175,198)(H,176,211)(H,177,200)(H,178,201)(H,179,203)(H,180,192)(H,181,210)(H,182,202)(H,183,213)(H,184,209)(H,185,207)(H,186,212)(H,215,216)(H4,147,148,157)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161)/t77-,78-,79-,80+,87-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,110-,111-,112-/m0/s1

2.1.3 InChI Key

CSSYQJWUGATIHM-IKGCZBKSSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=NC(C(C)O)C(=NC(CS)C(=NC(C(C)C)C(=NC(CCCNC(=N)N)C(=NC(CCCNC(=N)N)C(=NC(C)C(=NC(CC1=CC=CC=C1)C(=O)O)O)O)O)O)O)O)O)N=C(C(CO)N=C(C2CCCN2C(=O)C(C)N=C(CN=C(C(CC(C)C)N=C(C(CCCCN)N=C(C(CCCCN)N=C(C(CCSC)N=C(C(CCCNC(=N)N)N=C(C(CC3=CNC4=CC=CC=C43)N=C(C(CCC(=N)O)N=C(C(CC5=CNC6=CC=CC=C65)N=C(C(CCCNC(=N)N)N=C(C(CCCNC(=N)N)N=C(C(CS)N=C(C(CCCCN)N=C(C(CC7=CC=CC=C7)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](CS)C(=N[C@@H](C(C)C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O)O)O)O)O)O)O)N=C([C@H](CO)N=C([C@@H]2CCCN2C(=O)[C@H](C)N=C(CN=C([C@H](CC(C)C)N=C([C@H](CCCCN)N=C([C@H](CCCCN)N=C([C@H](CCSC)N=C([C@H](CCCNC(=N)N)N=C([C@H](CC3=CNC4=CC=CC=C43)N=C([C@H](CCC(=N)O)N=C([C@H](CC5=CNC6=CC=CC=C65)N=C([C@H](CCCNC(=N)N)N=C([C@H](CCCNC(=N)N)N=C([C@H](CS)N=C([C@H](CCCCN)N=C([C@H](CC7=CC=CC=C7)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Lactotransferrin

2.2.2 Depositor-Supplied Synonyms

1. 151186-19-5

2. Lactoferrin (bovine)

3. J-008279

2.3 Create Date

2017-04-11

3 Chemical and Physical Properties

Molecular Formula	C₁₄₁H₂₂₆N₄₆O₂₉S₃
Molecular Weight	3125.8 g/mol
XLogP3	6.8
Hydrogen Bond Donor Count	51
Hydrogen Bond Acceptor Count	65
Rotatable Bond Count	108
Exact Mass	3124.6819537 g/mol
Monoisotopic Mass	3123.6785989 g/mol
Topological Polar Surface Area	1360 Å²
Heavy Atom Count	219
Formal Charge	0
Complexity	7330
Isotope Atom Count	0
Defined Atom Stereocenter Count	26
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Infective Agents

Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection. (See all compounds classified as Anti-Infective Agents.)